Compound Detail
CHEMBL139551
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Basic Information
| ChEMBL ID | CHEMBL139551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNMMLPGKBNWPGY-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
1.54
ALogP
8
HBA
5
HBD
185.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.77 | 6.77 | 170.0 | 3 |
| L1210 CHEMBL386 | IC50 | 5.92 | 5.165 | 1200.0 | 2 |
| Thymidylate synthase CHEMBL3160 | IC50 | 4.92 | 4.92 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human dihydrofolate reductase | 2738891 |
| Dihydrofolate reductase | IC50 | = | 170.0 | nM | 6.77 | Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W... | 3339615 |
| Dihydrofolate reductase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human WIL2/dihydrofolate reductase activity | 2704031 |
| L1210 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of the growth of methotrexate sensitive L1210 leukemia/S cells in cul... | 2704031 |
| Thymidylate synthase | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce... | 3339615 |
| Thymidylate synthase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of L1210 leukemia thymidylate synthase (TS) enzyme | 2704031 |
| L1210 | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of the growth of methotrexate resistant L1210 leukemia/R 81 cells in ... | 2704031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2738891 | 10.1021/jm00127a026 | Sus scrofa | 2 |
| 2704031 | 10.1021/jm00124a019 | L1210 | 2 |
| 110930 | 10.1021/jm00191a005 | Thymidylate synthase | 2 |
| 2738891 | 10.1021/jm00127a026 | Dihydrofolate reductase | 1 |
| 3339615 | 10.1021/jm00397a031 | Thymidylate synthase | 1 |
| 3339615 | 10.1021/jm00397a031 | Dihydrofolate reductase | 1 |
| 2704031 | 10.1021/jm00124a019 | Dihydrofolate reductase | 1 |
| 2704031 | 10.1021/jm00124a019 | Thymidylate synthase | 1 |
| 16854058 | 10.1021/jm051296s | HEY | 1 |
| 16854058 | 10.1021/jm051296s | MCF7 | 1 |
| 16854058 | 10.1021/jm051296s | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine